ContaminantDB: Potassium bis(2-hydroxyethyl)dithiocarbamate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-20 16:17:23 UTC

Update Date

2016-11-09 01:15:20 UTC

Accession Number

CHEM016162

Identification

Common Name

Potassium bis(2-hydroxyethyl)dithiocarbamate

Class

Small Molecule

Description

Not Available

Contaminant Sources

IARC Carcinogens Group 3

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bis(2-hydroxyethyl)dithiocarbamic acid, potassium salt	Kegg
Bis(2-hydroxyethyl)dithiocarbamate, potassium salt	Generator
Potassium [bis(2-hydroxyethyl)carbamothioyl]sulphanide	Generator
Potassium;n,N-bis(2-hydroxyethyl)carbamodithioic acid	Generator

Chemical Formula

C₅H₁₀KNO₂S₂

Average Molecular Mass

219.360 g/mol

Monoisotopic Mass

218.979 g/mol

CAS Registry Number

23746-34-1

IUPAC Name

potassium [bis(2-hydroxyethyl)carbamothioyl]sulfanide

Traditional Name

potassium [bis(2-hydroxyethyl)carbamothioyl]sulfanide

SMILES

[K+].OCCN(CCO)C([S-])=S

InChI Identifier

InChI=1S/C5H11NO2S2.K/c7-3-1-6(2-4-8)5(9)10;/h7-8H,1-4H2,(H,9,10);/q;+1/p-1

InChI Key

JGNZPIJKQREYSO-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkanolamines. These are organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Alkanolamines

Alternative Parents

Substituents

Organic alkali metal salt
Alkanolamine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic potassium salt
Organic salt
Primary alcohol
Organosulfur compound
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic molecular entity (CHEBI:82523 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	8.62 g/L	ALOGPS
logP	-0.16	ALOGPS
logP	-0.086	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.99	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	43.7 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	48.85 m³·mol⁻¹	ChemAxon
Polarizability	17.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02t9-0590000000-56fd3aac1900cbc34609	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1910000000-fd1547a721ea3b3354fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ds-6900000000-cc3c6651618e8c377854	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02ta-0930000000-b7480f68c59a58262490	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-3910000000-1b9fc72b28a5446f54a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f9x-9800000000-12aafd3652364ac0796e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

32063

Kegg Compound ID

C19511

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Potassium bis(2-hydroxyethyl)dithiocarbamate (CHEM016162)

Structure for CHEM016162: Potassium bis(2-hydroxyethyl)dithiocarbamate